4-[[(1R,5R,7S,10S,13S,16S,23R,25S,28S,31S,34R,40S,43S)-23-amino-31-(carboxymethyl)-10,40-bis[[4-(4-carboxyphenyl)phenyl]methyl]-28-[(1S)-1-(4-chloro-1H-indol-3-yl)ethyl]-5-[(4-fluorophenyl)methyl]-13,43-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-2,8,11,14,17,20,26,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.021,25]henpentacontan-16-yl]methyl]benzoic acid

C112H114ClFN18O22 — CID 176751801

About 4-[[(1R,5R,7S,10S,13S,16S,23R,25S,28S,31S,34R,40S,43S)-23-amino-31-(carboxymethyl)-10,40-bis[[4-(4-carboxyphenyl)phenyl]methyl]-28-[(1S)-1-(4-chloro-1H-indol-3-yl)ethyl]-5-[(4-fluorophenyl)methyl]-13,43-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-2,8,11,14,17,20,26,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.021,25]henpentacontan-16-yl]methyl]benzoic acid

4-[[(1R,5R,7S,10S,13S,16S,23R,25S,28S,31S,34R,40S,43S)-23-amino-31-(carboxymethyl)-10,40-bis[[4-(4-carboxyphenyl)phenyl]methyl]-28-[(1S)-1-(4-chloro-1H-indol-3-yl)ethyl]-5-[(4-fluorophenyl)methyl]-13,43-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-2,8,11,14,17,20,26,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.021,25]henpentacontan-16-yl]methyl]benzoic acid (PubChem CID 176751801) has the molecular formula C112H114ClFN18O22 and a molecular weight of 2118.70 g/mol. Its IUPAC name is 4-[[(1R,5R,7S,10S,13S,16S,23R,25S,28S,31S,34R,40S,43S)-23-amino-31-(carboxymethyl)-10,40-bis[[4-(4-carboxyphenyl)phenyl]methyl]-28-[(1S)-1-(4-chloro-1H-indol-3-yl)ethyl]-5-[(4-fluorophenyl)methyl]-13,43-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-2,8,11,14,17,20,26,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.021,25]henpentacontan-16-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(1R,5R,7S,10S,13S,16S,23R,25S,28S,31S,34R,40S,43S)-23-amino-31-(carboxymethyl)-10,40-bis[[4-(4-carboxyphenyl)phenyl]methyl]-28-[(1S)-1-(4-chloro-1H-indol-3-yl)ethyl]-5-[(4-fluorophenyl)methyl]-13,43-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-2,8,11,14,17,20,26,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.021,25]henpentacontan-16-yl]methyl]benzoic acid
• PubChem CID: 176751801
• Molecular Formula: C112H114ClFN18O22
• Molecular Weight: 2118.70 g/mol
• Exact Mass: 2116.80
• IUPAC Name: 4-[[(1R,5R,7S,10S,13S,16S,23R,25S,28S,31S,34R,40S,43S)-23-amino-31-(carboxymethyl)-10,40-bis[[4-(4-carboxyphenyl)phenyl]methyl]-28-[(1S)-1-(4-chloro-1H-indol-3-yl)ethyl]-5-[(4-fluorophenyl)methyl]-13,43-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-2,8,11,14,17,20,26,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.021,25]henpentacontan-16-yl]methyl]benzoic acid
• SMILES: C[C@@H]1C(=O)NCC(=O)N[C@@H](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N2CCC[C@@H]2C(=O)N2C[C@H](Cc3ccc(F)cc3)C[C@H]2C(=O)N[C@@H](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(C(=O)O)cc2)C(=O)NCC(=O)N2C[C@H](N)C[C@H]2C(=O)N[C@@H]([C@@H](C)c2c[nH]c3cccc(Cl)c23)C(=O)N[C@@H](CC(=O)O)C(=O)N1C
• InChI: InChI=1S/C112H114ClFN18O22/c1-59(79-53-118-83-15-8-12-80(113)97(79)83)98-107(146)127-89(50-96(136)137)108(147)129(3)60(2)99(138)119-54-93(133)122-85(44-62-17-25-66(26-18-62)68-31-35-71(36-32-68)111(151)152)102(141)124-87(47-73-51-116-81-13-6-4-10-77(73)81)101(140)120-55-94(134)130-41-9-16-90(130)109(148)132-57-65(42-61-23-39-75(114)40-24-61)46-91(132)105(144)126-86(45-63-19-27-67(28-20-63)69-33-37-72(38-34-69)112(153)154)103(142)125-88(48-74-52-117-82-14-7-5-11-78(74)82)104(143)123-84(43-64-21-29-70(30-22-64)110(149)150)100(139)121-56-95(135)131-58-76(115)49-92(131)106(145)128-98/h4-8,10-15,17-40,51-53,59-60,65,76,84-92,98,116-118H,9,16,41-50,54-58,115H2,1-3H3,(H,119,138)(H,120,140)(H,121,139)(H,122,133)(H,123,143)(H,124,141)(H,125,142)(H,126,144)(H,127,146)(H,128,145)(H,136,137)(H,149,150)(H,151,152)(H,153,154)/t59-,60+,65+,76+,84-,85-,86-,87-,88-,89-,90+,91-,92-,98-/m0/s1
• InChIKey: MVLVOHNYDRVQTC-GLSIWYBASA-N
• XLogP: 6.12
• TPSA: 594.83 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2118.70
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,5R,7S,10S,13S,16S,23R,25S,28S,31S,34R,40S,43S)-23-amino-31-(carboxymethyl)-10,40-bis[[4-(4-carboxyphenyl)phenyl]methyl]-28-[(1S)-1-(4-chloro-1H-indol-3-yl)ethyl]-5-[(4-fluorophenyl)methyl]-13,43-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-2,8,11,14,17,20,26,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.021,25]henpentacontan-16-yl]methyl]benzoic acid?

The IUPAC name of 4-[[(1R,5R,7S,10S,13S,16S,23R,25S,28S,31S,34R,40S,43S)-23-amino-31-(carboxymethyl)-10,40-bis[[4-(4-carboxyphenyl)phenyl]methyl]-28-[(1S)-1-(4-chloro-1H-indol-3-yl)ethyl]-5-[(4-fluorophenyl)methyl]-13,43-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-2,8,11,14,17,20,26,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.021,25]henpentacontan-16-yl]methyl]benzoic acid (CID 176751801) is 4-[[(1R,5R,7S,10S,13S,16S,23R,25S,28S,31S,34R,40S,43S)-23-amino-31-(carboxymethyl)-10,40-bis[[4-(4-carboxyphenyl)phenyl]methyl]-28-[(1S)-1-(4-chloro-1H-indol-3-yl)ethyl]-5-[(4-fluorophenyl)methyl]-13,43-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-2,8,11,14,17,20,26,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.021,25]henpentacontan-16-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[(1R,5R,7S,10S,13S,16S,23R,25S,28S,31S,34R,40S,43S)-23-amino-31-(carboxymethyl)-10,40-bis[[4-(4-carboxyphenyl)phenyl]methyl]-28-[(1S)-1-(4-chloro-1H-indol-3-yl)ethyl]-5-[(4-fluorophenyl)methyl]-13,43-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-2,8,11,14,17,20,26,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.021,25]henpentacontan-16-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[(1R,5R,7S,10S,13S,16S,23R,25S,28S,31S,34R,40S,43S)-23-amino-31-(carboxymethyl)-10,40-bis[[4-(4-carboxyphenyl)phenyl]methyl]-28-[(1S)-1-(4-chloro-1H-indol-3-yl)ethyl]-5-[(4-fluorophenyl)methyl]-13,43-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-2,8,11,14,17,20,26,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.021,25]henpentacontan-16-yl]methyl]benzoic acid is C[C@@H]1C(=O)NCC(=O)N[C@@H](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N2CCC[C@@H]2C(=O)N2C[C@H](Cc3ccc(F)cc3)C[C@H]2C(=O)N[C@@H](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(C(=O)O)cc2)C(=O)NCC(=O)N2C[C@H](N)C[C@H]2C(=O)N[C@@H]([C@@H](C)c2c[nH]c3cccc(Cl)c23)C(=O)N[C@@H](CC(=O)O)C(=O)N1C.

What is the InChIKey of 4-[[(1R,5R,7S,10S,13S,16S,23R,25S,28S,31S,34R,40S,43S)-23-amino-31-(carboxymethyl)-10,40-bis[[4-(4-carboxyphenyl)phenyl]methyl]-28-[(1S)-1-(4-chloro-1H-indol-3-yl)ethyl]-5-[(4-fluorophenyl)methyl]-13,43-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-2,8,11,14,17,20,26,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.021,25]henpentacontan-16-yl]methyl]benzoic acid?

The InChIKey is MVLVOHNYDRVQTC-GLSIWYBASA-N. The full InChI is InChI=1S/C112H114ClFN18O22/c1-59(79-53-118-83-15-8-12-80(113)97(79)83)98-107(146)127-89(50-96(136)137)108(147)129(3)60(2)99(138)119-54-93(133)122-85(44-62-17-25-66(26-18-62)68-31-35-71(36-32-68)111(151)152)102(141)124-87(47-73-51-116-81-13-6-4-10-77(73)81)101(140)120-55-94(134)130-41-9-16-90(130)109(148)132-57-65(42-61-23-39-75(114)40-24-61)46-91(132)105(144)126-86(45-63-19-27-67(28-20-63)69-33-37-72(38-34-69)112(153)154)103(142)125-88(48-74-52-117-82-14-7-5-11-78(74)82)104(143)123-84(43-64-21-29-70(30-22-64)110(149)150)100(139)121-56-95(135)131-58-76(115)49-92(131)106(145)128-98/h4-8,10-15,17-40,51-53,59-60,65,76,84-92,98,116-118H,9,16,41-50,54-58,115H2,1-3H3,(H,119,138)(H,120,140)(H,121,139)(H,122,133)(H,123,143)(H,124,141)(H,125,142)(H,126,144)(H,127,146)(H,128,145)(H,136,137)(H,149,150)(H,151,152)(H,153,154)/t59-,60+,65+,76+,84-,85-,86-,87-,88-,89-,90+,91-,92-,98-/m0/s1.

What are the key properties of 4-[[(1R,5R,7S,10S,13S,16S,23R,25S,28S,31S,34R,40S,43S)-23-amino-31-(carboxymethyl)-10,40-bis[[4-(4-carboxyphenyl)phenyl]methyl]-28-[(1S)-1-(4-chloro-1H-indol-3-yl)ethyl]-5-[(4-fluorophenyl)methyl]-13,43-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-2,8,11,14,17,20,26,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.021,25]henpentacontan-16-yl]methyl]benzoic acid?

4-[[(1R,5R,7S,10S,13S,16S,23R,25S,28S,31S,34R,40S,43S)-23-amino-31-(carboxymethyl)-10,40-bis[[4-(4-carboxyphenyl)phenyl]methyl]-28-[(1S)-1-(4-chloro-1H-indol-3-yl)ethyl]-5-[(4-fluorophenyl)methyl]-13,43-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-2,8,11,14,17,20,26,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.021,25]henpentacontan-16-yl]methyl]benzoic acid has a molecular weight of 2118.70 g/mol, XLogP of 6.12, 21 rotatable bonds, 18 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,5R,7S,10S,13S,16S,23R,25S,28S,31S,34R,40S,43S)-23-amino-31-(carboxymethyl)-10,40-bis[[4-(4-carboxyphenyl)phenyl]methyl]-28-[(1S)-1-(4-chloro-1H-indol-3-yl)ethyl]-5-[(4-fluorophenyl)methyl]-13,43-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-2,8,11,14,17,20,26,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.021,25]henpentacontan-16-yl]methyl]benzoic acid is sourced from PubChem (CID 176751801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).